2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C49H36N4S — CID 145303308

About 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 145303308) has the molecular formula C49H36N4S and a molecular weight of 712.92 g/mol. Its IUPAC name is 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 145303308
• Molecular Formula: C49H36N4S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.27
• IUPAC Name: 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)=NC1C1C=c2c(c3ccccc3n2-c2ccccc2)=CC1
• InChI: InChI=1S/C49H36N4S/c1-4-12-31(13-5-1)41-30-42(35-22-26-40-39-18-10-11-19-43(39)53(44(40)29-35)37-16-8-3-9-17-37)51-48(50-41)36-23-25-38-34(28-36)21-20-32-24-27-45-47(46(32)38)52-49(54-45)33-14-6-2-7-15-33/h1-21,23-30,35,42,49,52H,22H2,(H,50,51)
• InChIKey: NIUAJSPZDVNNNC-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 145303308) is 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is C1=C(c2ccccc2)NC(c2ccc3c(ccc4ccc5c(c43)NC(c3ccccc3)S5)c2)=NC1C1C=c2c(c3ccccc3n2-c2ccccc2)=CC1.

What is the InChIKey of 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is NIUAJSPZDVNNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4S/c1-4-12-31(13-5-1)41-30-42(35-22-26-40-39-18-10-11-19-43(39)53(44(40)29-35)37-16-8-3-9-17-37)51-48(50-41)36-23-25-38-34(28-36)21-20-32-24-27-45-47(46(32)38)52-49(54-45)33-14-6-2-7-15-33/h1-21,23-30,35,42,49,52H,22H2,(H,50,51).

What are the key properties of 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 712.92 g/mol, XLogP of 10.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 145303308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).